(2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate

C23H18FNO4S — CID 91040855

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCSc1ccc(C=C2C=C(CC(=O)On3c(O)ccc3O)c3cc(F)ccc32)cc1
InChIInChI=1S/C23H18FNO4S/c1-30-18-5-2-14(3-6-18)10-15-11-16(20-13-17(24)4-7-19(15)20)12-23(28)29-25-21(26)8-9-22(25)27/h2-11,13,26-27H,12H2,1H3
InChIKeyNGKCYIKVXPHLNY-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.74
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 91040855) has the molecular formula C23H18FNO4S and a molecular weight of 423.47 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
PubChem CID91040855
Molecular FormulaC23H18FNO4S
Molecular Weight423.47 g/mol
Exact Mass423.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCSc1ccc(C=C2C=C(CC(=O)On3c(O)ccc3O)c3cc(F)ccc32)cc1
InChIInChI=1S/C23H18FNO4S/c1-30-18-5-2-14(3-6-18)10-15-11-16(20-13-17(24)4-7-19(15)20)12-23(28)29-25-21(26)8-9-22(25)27/h2-11,13,26-27H,12H2,1H3
InChIKeyNGKCYIKVXPHLNY-UHFFFAOYSA-N
XLogP4.74
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate
CID 91405683
4-[3-(2,5-Dihydroxypyrrol-1-yl)oxy-3-oxopropyl]benzenesulfinate
CID 57087008
(2,5-Dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate
CID 57219762
(2,5-Dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate
CID 57279201
(2,5-Dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate
CID 91230211
(2,5-Dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate
CID 91500365
(2,5-Dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate
CID 91533729
4-[8-(2,5-Dihydroxypyrrol-1-yl)oxy-8-oxooctyl]-3-methylbenzenesulfonic acid
CID 123152181

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (CID 91040855) is (2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is CSc1ccc(C=C2C=C(CC(=O)On3c(O)ccc3O)c3cc(F)ccc32)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is NGKCYIKVXPHLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO4S/c1-30-18-5-2-14(3-6-18)10-15-11-16(20-13-17(24)4-7-19(15)20)12-23(28)29-25-21(26)8-9-22(25)27/h2-11,13,26-27H,12H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 423.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 91040855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).